Details of the Drug

General Information of Drug (ID: DMXZ6A0)

Drug Name
DP-4088
Synonyms DPOC-4088; Anticoagulant thrombin inhibitor (oral), Merck & Co; Anticoagulant thrombin inhibitor (oral, deep vein thrombosis), Diakron/ Orchid
Indication
Disease Entry ICD 11 Status REF
Coagulation defect 3B10.0 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 452.8
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H16ClF3N6O2
IUPAC Name
2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoropyridin-2-yl)methyl]acetamide
Canonical SMILES
C1=CC=NC(=C1)C(CNC2=NC=C(N(C2=O)CC(=O)NCC3=C(C=CC=N3)F)Cl)(F)F
InChI
InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)
InChIKey
AATHXZYXWMKUFC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9955534
ChEBI ID
CHEMBL30054
CAS Number
312904-62-4
TTD ID
D05HAD
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800028740)
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2362).